(4S)-1,4-diamino-2-(1H-imidazol-5-yl)pentan-3-one

C8H14N4O — CID 18664502

IUPAC(4S)-1,4-diamino-2-(1H-imidazol-5-yl)pentan-3-one
SMILESC[C@H](N)C(=O)C(CN)c1cnc[nH]1
InChIInChI=1S/C8H14N4O/c1-5(10)8(13)6(2-9)7-3-11-4-12-7/h3-6H,2,9-10H2,1H3,(H,11,12)/t5-,6?/m0/s1
InChIKeyQZVSEBFCOZCCLB-ZBHICJROSA-N
MW182.23 g/mol
LogP-0.63
Rot. Bonds4

About (4S)-1,4-diamino-2-(1H-imidazol-5-yl)pentan-3-one

(4S)-1,4-diamino-2-(1H-imidazol-5-yl)pentan-3-one (PubChem CID 18664502) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is (4S)-1,4-diamino-2-(1H-imidazol-5-yl)pentan-3-one.

Molecular Properties

Compound Name(4S)-1,4-diamino-2-(1H-imidazol-5-yl)pentan-3-one
PubChem CID18664502
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name(4S)-1,4-diamino-2-(1H-imidazol-5-yl)pentan-3-one
SMILESC[C@H](N)C(=O)C(CN)c1cnc[nH]1
InChIInChI=1S/C8H14N4O/c1-5(10)8(13)6(2-9)7-3-11-4-12-7/h3-6H,2,9-10H2,1H3,(H,11,12)/t5-,6?/m0/s1
InChIKeyQZVSEBFCOZCCLB-ZBHICJROSA-N
XLogP-0.63
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-1,4-diamino-2-(1H-imidazol-5-yl)pentan-3-one?
The IUPAC name of (4S)-1,4-diamino-2-(1H-imidazol-5-yl)pentan-3-one (CID 18664502) is (4S)-1,4-diamino-2-(1H-imidazol-5-yl)pentan-3-one.
What is the SMILES notation for (4S)-1,4-diamino-2-(1H-imidazol-5-yl)pentan-3-one?
The canonical SMILES for (4S)-1,4-diamino-2-(1H-imidazol-5-yl)pentan-3-one is C[C@H](N)C(=O)C(CN)c1cnc[nH]1.
What is the InChIKey of (4S)-1,4-diamino-2-(1H-imidazol-5-yl)pentan-3-one?
The InChIKey is QZVSEBFCOZCCLB-ZBHICJROSA-N. The full InChI is InChI=1S/C8H14N4O/c1-5(10)8(13)6(2-9)7-3-11-4-12-7/h3-6H,2,9-10H2,1H3,(H,11,12)/t5-,6?/m0/s1.
What are the key properties of (4S)-1,4-diamino-2-(1H-imidazol-5-yl)pentan-3-one?
(4S)-1,4-diamino-2-(1H-imidazol-5-yl)pentan-3-one has a molecular weight of 182.23 g/mol, XLogP of -0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1,4-diamino-2-(1H-imidazol-5-yl)pentan-3-one is sourced from PubChem (CID 18664502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).